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34 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
40 #if ((defined WIN32 || defined _WIN32 || defined WIN64 || defined _WIN64) && !defined __CYGWIN__ && !defined __CYGWIN32__)
46 #include "gmx_fatal.h"
49 void reset_nlistheuristics(gmx_nlheur_t *nlh,gmx_large_int_t step)
53 nlh->step_nscheck = step;
56 void init_nlistheuristics(gmx_nlheur_t *nlh,
57 gmx_bool bGStatEveryStep,gmx_large_int_t step)
59 nlh->bGStatEveryStep = bGStatEveryStep;
66 reset_nlistheuristics(nlh,step);
69 void update_nliststatistics(gmx_nlheur_t *nlh,gmx_large_int_t step)
71 gmx_large_int_t nl_lt;
72 char sbuf[STEPSTRSIZE],sbuf2[STEPSTRSIZE];
74 /* Determine the neighbor list life time */
75 nl_lt = step - nlh->step_ns;
78 fprintf(debug,"%d atoms beyond ns buffer, updating neighbor list after %s steps\n",nlh->nabnsb,gmx_step_str(nl_lt,sbuf));
82 nlh->s2 += nl_lt*nl_lt;
83 nlh->ab += nlh->nabnsb;
84 if (nlh->lt_runav == 0)
86 nlh->lt_runav = nl_lt;
87 /* Initialize the fluctuation average
88 * such that at startup we check after 0 steps.
90 nlh->lt_runav2 = sqr(nl_lt/2.0);
92 /* Running average with 0.9 gives an exp. history of 9.5 */
93 nlh->lt_runav2 = 0.9*nlh->lt_runav2 + 0.1*sqr(nlh->lt_runav - nl_lt);
94 nlh->lt_runav = 0.9*nlh->lt_runav + 0.1*nl_lt;
95 if (nlh->bGStatEveryStep)
97 /* Always check the nlist validity */
98 nlh->step_nscheck = step;
102 /* We check after: <life time> - 2*sigma
103 * The factor 2 is quite conservative,
104 * but we assume that with nstlist=-1 the user
105 * prefers exact integration over performance.
107 nlh->step_nscheck = step
108 + (int)(nlh->lt_runav - 2.0*sqrt(nlh->lt_runav2)) - 1;
112 fprintf(debug,"nlist life time %s run av. %4.1f sig %3.1f check %s check with -gcom %d\n",
113 gmx_step_str(nl_lt,sbuf),nlh->lt_runav,sqrt(nlh->lt_runav2),
114 gmx_step_str(nlh->step_nscheck-step+1,sbuf2),
115 (int)(nlh->lt_runav - 2.0*sqrt(nlh->lt_runav2)));
119 void set_nlistheuristics(gmx_nlheur_t *nlh,gmx_bool bReset,gmx_large_int_t step)
125 reset_nlistheuristics(nlh,step);
129 update_nliststatistics(nlh,step);
133 /* Initialize the cumulative coordinate scaling matrix */
134 clear_mat(nlh->scale_tot);
137 nlh->scale_tot[d][d] = 1.0;